[3-methyl-4-[[4-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-1-yl]methyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyridin-3-ylphenyl)methanone

C51H53F6N9O2 — CID 123596889

IUPAC[3-methyl-4-[[4-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-1-yl]methyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyridin-3-ylphenyl)methanone
SMILESCc1ccc(-c2cnn(CC3CCN(C(=O)c4cc(C)ccc4-c4cccnc4)C(CNc4ccc(C(F)(F)F)cn4)C3C)c2)c(C(=O)N2CCCC(C)C2CNc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C51H53F6N9O2/c1-31-9-13-40(35-8-5-18-58-23-35)42(21-31)49(68)66-20-17-36(34(4)45(66)28-62-47-16-12-39(26-60-47)51(55,56)57)29-64-30-37(24-63-64)41-14-10-32(2)22-43(41)48(67)65-19-6-7-33(3)44(65)27-61-46-15-11-38(25-59-46)50(52,53)54/h5,8-16,18,21-26,30,33-34,36,44-45H,6-7,17,19-20,27-29H2,1-4H3,(H,59,61)(H,60,62)
InChIKeyUSOQKZQIKFJHBW-UHFFFAOYSA-N
MW938.03 g/mol
LogP10.69
Rot. Bonds12

About [3-methyl-4-[[4-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-1-yl]methyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyridin-3-ylphenyl)methanone

[3-methyl-4-[[4-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-1-yl]methyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyridin-3-ylphenyl)methanone (PubChem CID 123596889) has the molecular formula C51H53F6N9O2 and a molecular weight of 938.03 g/mol. Its IUPAC name is [3-methyl-4-[[4-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-1-yl]methyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyridin-3-ylphenyl)methanone.

Molecular Properties

Compound Name[3-methyl-4-[[4-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-1-yl]methyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyridin-3-ylphenyl)methanone
PubChem CID123596889
Molecular FormulaC51H53F6N9O2
Molecular Weight938.03 g/mol
Exact Mass937.42
IUPAC Name[3-methyl-4-[[4-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-1-yl]methyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyridin-3-ylphenyl)methanone
SMILESCc1ccc(-c2cnn(CC3CCN(C(=O)c4cc(C)ccc4-c4cccnc4)C(CNc4ccc(C(F)(F)F)cn4)C3C)c2)c(C(=O)N2CCCC(C)C2CNc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C51H53F6N9O2/c1-31-9-13-40(35-8-5-18-58-23-35)42(21-31)49(68)66-20-17-36(34(4)45(66)28-62-47-16-12-39(26-60-47)51(55,56)57)29-64-30-37(24-63-64)41-14-10-32(2)22-43(41)48(67)65-19-6-7-33(3)44(65)27-61-46-15-11-38(25-59-46)50(52,53)54/h5,8-16,18,21-26,30,33-34,36,44-45H,6-7,17,19-20,27-29H2,1-4H3,(H,59,61)(H,60,62)
InChIKeyUSOQKZQIKFJHBW-UHFFFAOYSA-N
XLogP10.69
TPSA121.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.03
LogP ≤ 510.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [3-methyl-4-[[4-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-1-yl]methyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyridin-3-ylphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cirtuvivint
CID 132056570
6-(6-(4-(2-(2-(Adamantan-1-yl)acetamido)ethyl)piperazin-1-yl)pyridin-3-yl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-1-isopropyl-1H-indazole-4-carboxamide
CID 139211327
Gsk 343
CID 71268957
Unc1999
CID 72551585
N-[(1,2-Dihydro-6-methyl-2-oxo-4-propyl-3-pyridinyl)methyl]-1-(1-methylethyl)-6-[6-(4-methyl-1-piperazinyl)-3-pyridinyl]-1H-indazole-4-carboxamide
CID 54596764
1-(1-methylethyl)-N-[(6-methyl-2-oxo-4-propyl-1,2-dihydro-3-pyridinyl)methyl]-6-[6-(1-piperazinyl)-3-pyridinyl]-1H-indazole-4-carboxamide
CID 53492732
2-Tert-butyl-1'-[1-(methylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
CID 56968003
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide
CID 67466175
3-pyridin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide
CID 71458712
1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indazole-4-carboxamide
CID 118133664
N-[2-(acetamidomethyl)-4-phenylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392437
N-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]-4-pyrazolo[1,5-a]pyrimidin-3-ylbenzamide
CID 138544609

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[[4-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-1-yl]methyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyridin-3-ylphenyl)methanone?
The IUPAC name of [3-methyl-4-[[4-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-1-yl]methyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyridin-3-ylphenyl)methanone (CID 123596889) is [3-methyl-4-[[4-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-1-yl]methyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyridin-3-ylphenyl)methanone.
What is the SMILES notation for [3-methyl-4-[[4-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-1-yl]methyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyridin-3-ylphenyl)methanone?
The canonical SMILES for [3-methyl-4-[[4-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-1-yl]methyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyridin-3-ylphenyl)methanone is Cc1ccc(-c2cnn(CC3CCN(C(=O)c4cc(C)ccc4-c4cccnc4)C(CNc4ccc(C(F)(F)F)cn4)C3C)c2)c(C(=O)N2CCCC(C)C2CNc2ccc(C(F)(F)F)cn2)c1.
What is the InChIKey of [3-methyl-4-[[4-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-1-yl]methyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyridin-3-ylphenyl)methanone?
The InChIKey is USOQKZQIKFJHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H53F6N9O2/c1-31-9-13-40(35-8-5-18-58-23-35)42(21-31)49(68)66-20-17-36(34(4)45(66)28-62-47-16-12-39(26-60-47)51(55,56)57)29-64-30-37(24-63-64)41-14-10-32(2)22-43(41)48(67)65-19-6-7-33(3)44(65)27-61-46-15-11-38(25-59-46)50(52,53)54/h5,8-16,18,21-26,30,33-34,36,44-45H,6-7,17,19-20,27-29H2,1-4H3,(H,59,61)(H,60,62).
What are the key properties of [3-methyl-4-[[4-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-1-yl]methyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyridin-3-ylphenyl)methanone?
[3-methyl-4-[[4-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-1-yl]methyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyridin-3-ylphenyl)methanone has a molecular weight of 938.03 g/mol, XLogP of 10.69, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[[4-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-1-yl]methyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyridin-3-ylphenyl)methanone is sourced from PubChem (CID 123596889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).